2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine

C11H20Cl2N4 — CID 135784100

IUPAC2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine
SMILESCCCCCCCC/N=C1\C=C(Cl)NN(Cl)N1
InChIInChI=1S/C11H20Cl2N4/c1-2-3-4-5-6-7-8-14-11-9-10(12)15-17(13)16-11/h9,15H,2-8H2,1H3,(H,14,16)
InChIKeyWRDPNEOBRJCMRZ-UHFFFAOYSA-N
MW279.21 g/mol
LogP3.30
Rot. Bonds7

About 2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine

2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine (PubChem CID 135784100) has the molecular formula C11H20Cl2N4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine.

Molecular Properties

Compound Name2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine
PubChem CID135784100
Molecular FormulaC11H20Cl2N4
Molecular Weight279.21 g/mol
Exact Mass278.11
IUPAC Name2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine
SMILESCCCCCCCC/N=C1\C=C(Cl)NN(Cl)N1
InChIInChI=1S/C11H20Cl2N4/c1-2-3-4-5-6-7-8-14-11-9-10(12)15-17(13)16-11/h9,15H,2-8H2,1H3,(H,14,16)
InChIKeyWRDPNEOBRJCMRZ-UHFFFAOYSA-N
XLogP3.30
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3,3,5-trimethyl-N-octadecyl-1H-pyrrol-2-imine
CID 154087421
4-chloro-N-hexyl-1-hydroxy-6-methylpyridin-2-imine
CID 22764253
N,1-di(nonyl)pyridin-4-imine
CID 14198651
N-decyl-1-[12-(4-decylimino-1-pyridinyl)dodecyl]pyridin-4-imine
CID 13408540
N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine
CID 13408472
N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride
CID 170923435
4-ethyl-N-pentyl-1,3-thiazolidin-2-imine
CID 135934584
4-ethyl-N-octyl-1,3-thiazinan-2-imine
CID 136933398
hydrazine;pentadecane
CID 174880620
heptadecane;hydrazine
CID 174880698
butane;pentakis(heptane);methane
CID 160660769
butane;ethane;heptane
CID 143121250

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine?
The IUPAC name of 2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine (CID 135784100) is 2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine.
What is the SMILES notation for 2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine?
The canonical SMILES for 2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine is CCCCCCCC/N=C1\C=C(Cl)NN(Cl)N1.
What is the InChIKey of 2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine?
The InChIKey is WRDPNEOBRJCMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2N4/c1-2-3-4-5-6-7-8-14-11-9-10(12)15-17(13)16-11/h9,15H,2-8H2,1H3,(H,14,16).
What are the key properties of 2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine?
2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine has a molecular weight of 279.21 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-octyl-1,3-dihydrotriazin-4-imine is sourced from PubChem (CID 135784100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).